About bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride (PubChem CID 160559917) has the molecular formula C35H76Cl3N3O6
and a molecular weight of 741.37 g/mol. Its IUPAC name is bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride.
Molecular Properties
| Compound Name | bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride |
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| PubChem CID | 160559917 |
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| Molecular Formula | C35H76Cl3N3O6 |
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| Molecular Weight | 741.37 g/mol |
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| Exact Mass | 739.48 |
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| IUPAC Name | bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride |
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| SMILES | CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)C(=O)OCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-] |
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| InChI | InChI=1S/2C12H26NO2.C11H24NO2.3ClH/c2*1-7-12(2,3)11(14)15-10-8-9-13(4,5)6;1-6-10(2)11(13)14-9-7-8-12(3,4)5;;;/h2*7-10H2,1-6H3;10H,6-9H2,1-5H3;3*1H/q3*+1;;;/p-3 |
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| InChIKey | DDQGPZIOCUOQJH-UHFFFAOYSA-K |
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| XLogP | -3.19 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 741.37 |
| LogP ≤ 5 | -3.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
The IUPAC name of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride (CID 160559917) is bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride.
What is the SMILES notation for bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
The canonical SMILES for bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride is CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)C(=O)OCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
The InChIKey is DDQGPZIOCUOQJH-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H26NO2.C11H24NO2.3ClH/c2*1-7-12(2,3)11(14)15-10-8-9-13(4,5)6;1-6-10(2)11(13)14-9-7-8-12(3,4)5;;;/h2*7-10H2,1-6H3;10H,6-9H2,1-5H3;3*1H/q3*+1;;;/p-3.
What are the key properties of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride has a molecular weight of 741.37 g/mol, XLogP of -3.19, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride is sourced from PubChem (CID 160559917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).